非従来型超伝導に対する第一原理手法の開発

非常规超导第一性原理方法的发展

• 批准号: 22KJ0958
• 负责人: WANG TIANCHUN
• 金额: $ 1.09万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for JSPS Fellows
• 财政年份: 2023
• 资助国家: 日本
• 起止时间: 2023-03-08 至 2024-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-22KJ0958/
• 关键词: superconductivity; ab initio calculation; hydride superconductor; electron-phonon coupling

We have established an efficient method based on the Migdal-Eliashberg formalism combined with auxiliary intermediate representation basis functions.Using this formalism, we applied it on C-S-H systems as well as doped LaH10 system, which is a high-Tc hydride superconductor. Combining structure prediction algorithm and ab initio Tc method, we performed a thorough study in C-S-H convex hull, and found that theoretical predicted Tc of C-doped H3S has a large deviation compared to the experimental value.For LaH10, we have constructed a systematical screening process to search for optimal doping elements to increase Tc, and we successfully found that Ca is a promising candidate to increase Tc for about 15 %.

我们建立了一种基于 Migdal-Eliashberg 形式并结合辅助中间表示基函数的有效方法。利用这种形式，我们将其应用于 C-S-H 系统以及掺杂的 LaH10 系统（一种高温氢化物超导体）。结合结构预测算法和从头算Tc方法，我们对C-S-H凸包进行了深入的研究，发现C掺杂H3S的理论预测Tc与实验值相比有很大偏差。对于LaH10，我们构建了系统的筛选过程来寻找最佳掺杂元素以提高Tc，并成功发现Ca是有希望提高Tc约15％的候选元素。

项目成果

Importance of self-consistency in first-principles Eliashberg calculation for superconducting transition temperature

自洽在超导转变温度第一原理 Eliashberg 计算中的重要性

• DOI: 10.1016/j.jpcs.2023.111348
• 发表时间: 2023
• 期刊: Journal of Physics and Chemistry of Solids
• 影响因子: 4
• 作者: Wang Tianchun;Nomoto Takuya;Koretsune Takashi;Arita Ryotaro
• 通讯作者: Arita Ryotaro

Optimal alloying in hydrides: Reaching room-temperature superconductivity in LaH10

• DOI: 10.1103/physrevb.105.174516
• 发表时间: 2022-05
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Tianchun Wang;J. A. Flores-Livas;T. Nomoto;Yanming Ma;T. Koretsune;R. Arita

Absence of conventional room-temperature superconductivity at high pressure in carbon-doped H3S

• DOI: 10.1103/physrevb.104.064510
• 发表时间: 2021-04
• 期刊: Physical Review B
• 影响因子: 3.7
• 作者: Tianchun Wang;M. Hirayama;T. Nomoto;T. Koretsune;R. Arita;J. A. Flores-Livas

Optimal allying in hydrides: Reaching room-temperature superconductivity in LaH10

氢化物的最佳结合：LaH10 达到室温超导性

• 发表时间: 2023
• 作者: Shinaoka Hiroshi;Chikano Naoya;Gull Emanuel;Li Jia;Nomoto Takuya;Otsuki Junya;Wallerberger Markus;Wang Tianchun;Yoshimi Kazuyoshi;Tianchun Wang
• 通讯作者: Tianchun Wang